Mrv1652304222018242D          

 16 16  0  0  1  0            999 V2000
10039.459210045.7686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10038.738910046.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10039.459210044.9458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10038.022210045.7686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10038.738910044.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10040.172010044.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10038.022210044.9458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10037.317210046.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.738910043.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10037.317210044.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10036.598610045.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10040.173810046.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10040.171810047.0066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10040.999910047.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10039.457310047.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10040.586910047.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  7 10  1  6  0  0  0
  5  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  1 12  1  6  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000423

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
HXXFSFRBOHSIMQ-VFUOTHLCSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.724647975194152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2188934582423325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucose 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01586

> <GENERIC_NAME>
Glucose 1-phosphate

$$$$